5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole;propanoic acid

C7H10F3N3O2 — CID 161006995

IUPAC5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole;propanoic acid
SMILESCCC(=O)O.Cc1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C4H4F3N3.C3H6O2/c1-2-8-3(10-9-2)4(5,6)7;1-2-3(4)5/h1H3,(H,8,9,10);2H2,1H3,(H,4,5)
InChIKeyTWQALHCUPPJIAV-UHFFFAOYSA-N
MW225.17 g/mol
LogP1.61
Rot. Bonds1

About 5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole;propanoic acid

5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole;propanoic acid (PubChem CID 161006995) has the molecular formula C7H10F3N3O2 and a molecular weight of 225.17 g/mol. Its IUPAC name is 5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole;propanoic acid.

Molecular Properties

Compound Name5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole;propanoic acid
PubChem CID161006995
Molecular FormulaC7H10F3N3O2
Molecular Weight225.17 g/mol
Exact Mass225.07
IUPAC Name5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole;propanoic acid
SMILESCCC(=O)O.Cc1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C4H4F3N3.C3H6O2/c1-2-8-3(10-9-2)4(5,6)7;1-2-3(4)5/h1H3,(H,8,9,10);2H2,1H3,(H,4,5)
InChIKeyTWQALHCUPPJIAV-UHFFFAOYSA-N
XLogP1.61
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole;propanoic acid?
The IUPAC name of 5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole;propanoic acid (CID 161006995) is 5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole;propanoic acid.
What is the SMILES notation for 5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole;propanoic acid?
The canonical SMILES for 5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole;propanoic acid is CCC(=O)O.Cc1nc(C(F)(F)F)n[nH]1.
What is the InChIKey of 5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole;propanoic acid?
The InChIKey is TWQALHCUPPJIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F3N3.C3H6O2/c1-2-8-3(10-9-2)4(5,6)7;1-2-3(4)5/h1H3,(H,8,9,10);2H2,1H3,(H,4,5).
What are the key properties of 5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole;propanoic acid?
5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole;propanoic acid has a molecular weight of 225.17 g/mol, XLogP of 1.61, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole;propanoic acid is sourced from PubChem (CID 161006995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).